An improvement of Davidson's iteration method: Applications to MRCI and MRCEPA calculations. - Huub J. J. Van Dam; J. H. Van Lenthe; Gerard L. G. Sleijpen; Henk A. van der Vorst (J. Comput. Chem., 1996)

Starting SCF calculations by superposition of atomic densities. - J. H. Van Lenthe; Renate Zwaans; Huub J. J. Van Dam; M. F. Guest (J. Comput. Chem., 2006)

Fault-tolerant communication runtime support for data-centric programming models. - Abhinav Vishnu; Huub J. J. Van Dam; Wibe de Jong; Pavan Balaji; Shuaiwen Song (HiPC, 2010)

NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations. - Marat Valiev; Eric J. Bylaska; Niranjan Govind; Karol Kowalski; Tjerk P. Straatsma; Hubertus Johannes Jacobus Van Dam; D. Wang; Jarek Nieplocha; Edoardo Aprà; Theresa L. Windus; Wibe A. de Jong (Comput. Phys. Commun., 2010)

NWChem. - Niranjan Govind; Eric J. Bylaska; Wibe A. de Jong; Karol Kowalski; Tjerk P. Straatsma; Marat Valiev; Hubertus Johannes Jacobus Van Dam (Encyclopedia of Parallel Computing, 2011)

Building Scalable PGAS Communication Subsystem on Blue Gene/Q. - Abhinav Vishnu; Darren J. Kerbyson; Kevin J. Barker; Hubertus Van Dam (IPDPS Workshops, 2013)

On the suitability of MPI as a PGAS runtime. - Jeff Daily; Abhinav Vishnu; Bruce J. Palmer; Hubertus Van Dam; Darren J. Kerbyson (HiPC, 2014)

Diagnosing the causes and severity of one-sided message contention. - Nathan R. Tallent; Abhinav Vishnu; Hubertus Van Dam; Jeff Daily; Darren J. Kerbyson; Adolfy Hoisie (PPoPP, 2015)

Fault Modeling of Extreme Scale Applications Using Machine Learning. - Abhinav Vishnu; Hubertus Van Dam; Nathan R. Tallent; Darren J. Kerbyson; Adolfy Hoisie (IPDPS, 2016)

Performance Visualization for TAU Instrumented Scientific Workflows. - Cong Xie; Wei Xu 020; Sungsoo Ha; Kevin A. Huck; Sameer Shende; Hubertus Van Dam; Kerstin Kleese van Dam; Klaus Mueller 001 (VISIGRAPP (3: IVAPP), 2018)

Exploratory Visual Analysis of Anomalous Runtime Behavior in Streaming High Performance Computing Applications. - Cong Xie; Wonyong Jeong; Gyorgy Matyasfalvi; Hubertus Van Dam; Klaus Mueller 001; Shinjae Yoo; Wei Xu 020 (ICCS (1), 2019)

Replicating Machine Learning Experiments in Materials Science. - Line Pouchard; Yuewei Lin; Hubertus Van Dam (PARCO, 2019)

Theory-Software Translation: Research Challenges and Future Directions. - Caroline Jay; Robert Haines; Daniel S. Katz; Jeffrey C. Carver; James C. Phillips; Anshu Dubey; Sandra Gesing; Matthew Turk 002; Hui Wan; Hubertus Van Dam; James Howison; Vitali A. Morozov; et al. (CoRR, 2019)

Chimbuko: A Workflow-Level Scalable Performance Trace Analysis Tool. - Christopher Kelly; Sungsoo Ha; Kevin A. Huck; Hubertus Van Dam; Line Pouchard; Gyorgy Matyasfalvi; Li Tang 007; Nicholas D'Imperio; Wei Xu 020; Shinjae Yoo; Kerstin Kleese van Dam (ISAV@SC, 2020)

Targeting SARS-CoV-2 with AI- and HPC-enabled Lead Generation: A First Data Release. - Yadu N. Babuji; Ben Blaiszik; Tom Brettin; Kyle Chard; Ryan Chard; Austin Clyde; Ian T. Foster; Zhi Hong; Shantenu Jha; Zhuozhao Li; Xuefeng Liu; Arvind Ramanathan; et al. (CoRR, 2020)

On the Efficient Evaluation of the Exchange Correlation Potential on Graphics Processing Unit Clusters. - David B. Williams-Young; Wibe A. de Jong; Hubertus Johannes Jacobus Van Dam; Chao Yang 001 (CoRR, 2020)

Chimbuko: A Workflow-Level Scalable Performance Trace Analysis Tool. - Sungsoo Ha; Wonyong Jeong; Gyorgy Matyasfalvi; Cong Xie; Kevin A. Huck; Jong Youl Choi; Abid Malik; Li Tang 007; Hubertus Van Dam; Line Pouchard; Wei Xu 020; Shinjae Yoo; et al. (CoRR, 2020)

Scalable HPC and AI Infrastructure for COVID-19 Therapeutics. - Hyungro Lee; André Merzky; Li Tan; Mikhail Titov; Matteo Turilli; Dario Alfè; Agastya Bhati; Alex Brace; Austin Clyde; Peter V. Coveney; Heng Ma; Arvind Ramanathan; et al. (CoRR, 2020)

IMPECCABLE: Integrated Modeling PipelinE for COVID Cure by Assessing Better LEads. - Aymen Al Saadi; Dario Alfè; Yadu N. Babuji; Agastya Bhati; Ben Blaiszik; Alexander Brace; Thomas S. Brettin; Kyle Chard; Ryan Chard; Austin Clyde; Peter V. Coveney; Ian T. Foster; et al. (ICPP, 2021)

Scalable HPC & AI infrastructure for COVID-19 therapeutics. - Hyungro Lee; André Merzky; Li Tan; Mikhail Titov; Matteo Turilli; Dario Alfè; Agastya Bhati; Alex Brace; Austin Clyde; Peter V. Coveney; Heng Ma; Arvind Ramanathan; et al. (PASC, 2021)

Online data analysis and reduction: An important Co-design motif for extreme-scale computers. - Ian T. Foster; Mark Ainsworth; Julie Bessac; Franck Cappello; Jong Choi 001; Sheng Di; Zichao Wendy Di; Ali Murat Gok; Hanqi Guo 001; Kevin A. Huck; Christopher Kelly; Scott Klasky; et al. (Int. J. High Perform. Comput. Appl., 2021)

Achieving performance portability in Gaussian basis set density functional theory on accelerator based architectures in NWChemEx. - David B. Williams-Young; Abhishek Bagusetty; Wibe A. de Jong; Douglas Doerfler; Hubertus Johannes Jacobus Van Dam; Álvaro Vázquez-Mayagoitia; Theresa L. Windus; Chao Yang 001 (Parallel Comput., 2021)

High-Throughput Virtual Screening and Validation of a SARS-CoV-2 Main Protease Noncovalent Inhibitor. - Austin Clyde; Stephanie Galanie; Daniel W. Kneller; Heng Ma; Yadu N. Babuji; Ben Blaiszik; Alexander Brace; Thomas S. Brettin; Kyle Chard; Ryan Chard; Leighton Coates; Ian T. Foster; et al. (J. Chem. Inf. Model., 2022)

Building the I (Interoperability) of FAIR for Performance Reproducibility of Large-Scale Composable Workflows in RECUP. - Bogdan Nicolae; Tanzima Z. Islam; Robert B. Ross; Huub J. J. Van Dam; Kevin Assogba; Polina Shpilker; Mikhail Titov; Matteo Turilli; Tianle Wang 001; Ozgur O. Kilic; Shantenu Jha; Line C. Pouchard (e-Science, 2023)

Transferable Graph Neural Fingerprint Models for Quick Response to Future Bio-Threats. - Wei Chen 043; Yihui Ren 001; Ai Kagawa; Matthew R. Carbone; Samuel Yen-Chi Chen; Xiaohui Qu; Shinjae Yoo; Austin Clyde; Arvind Ramanathan; Rick L. Stevens; Hubertus Van Dam; Deyu Lu (ICMLA, 2023)

Asynchronous Multi-Level Checkpointing: An Enabler of Reproducibility using Checkpoint History Analytics. - Kevin Assogba; Bogdan Nicolae; Hubertus Van Dam; M. Mustafa Rafique (SC Workshops, 2023)

An Evaluation of Real-time Adaptive Sampling Change Point Detection Algorithm using KCUSUM. - Vijayalakshmi Saravanan; Perry Siehien; Shinjae Yoo; Hubertus Van Dam; Thomas Flynn 001; Christopher Kelly; Khaled Z. Ibrahim (CoRR, 2024)